8-imidazol-1-yl-N-[5,10,15,20-tetrakis[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-22,24-diid-2-yl]octanamide; iron(2+)

Systemtic Name: 8-imidazol-1-yl-N-[5,10,15,20-tetrakis[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-22,24-diid-2-yl]octanamide; iron(2+) Openeye Name: ferrous 8-imidazol-1-yl-N-[5,10,15,20-tetrakis[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-22,24-diid-2-yl]octanamide CAS Name: 8-(1-imidazolyl)-N-[5,10,15,20-tetrakis[2-[(2,2-dimethyl-1-oxopropyl)amino]phenyl]-2-porphyrin-22,24-diidyl]octanamide; iron(2+) IUPAC Name: 8-imidazol-1-yl-N-[5,10,15,20-tetrakis[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-22,24-diid-2-yl]octanamide; iron(2+) Traditional Name: ferrous 8-imidazol-1-yl-N-[5,10,15,20-tetrakis[2-(pivaloylamino)phenyl]porphine-22,24-diid-2-yl]caprylamide Formula: C75H81FeN11O5 MolecularWeight: 1272.36134

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)NC1=CC=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7NC(=O)C(C)(C)C)C8=CC=CC=C8NC(=O)C(C)(C)C)C(=C4)NC(=O)CCCCCCCN9C=CN=C9)C1=CC=CC=C1NC(=O)C(C)(C)C)[N-]3.[Fe+2]

Isomeric SMILES

CC(C)(C)C(=O)NC1=CC=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7NC(=O)C(C)(C)C)C8=CC=CC=C8NC(=O)C(C)(C)C)C(=C4)NC(=O)CCCCCCCN9C=CN=C9)C1=CC=CC=C1NC(=O)C(C)(C)C)[N-]3.[Fe+2]

InChI

InChI=1S/C75H83N11O5.Fe/c1-72(2,3)68(88)82-50-30-21-17-26-46(50)63-54-35-36-55(77-54)64(47-27-18-22-31-51(47)83-69(89)73(4,5)6)57-39-40-59(79-57)66(49-29-20-24-33-53(49)85-71(91)75(10,11)12)67-61(80-62(87)34-16-14-13-15-25-42-86-43-41-76-45-86)44-60(81-67)65(58-38-37-56(63)78-58)48-28-19-23-32-52(48)84-70(90)74(7,8)9;/h17-24,26-33,35-41,43-45H,13-16,25,34,42H2,1-12H3,(H7,77,78,79,80,81,82,83,84,85,87,88,89,90,91);/q;+2/p-2